Journal of Molecular Liquids最新文献

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Solvation of alkali metal ions in liquid hydrogen fluoride and water: A combined ab initio and molecular dynamics study 碱金属离子在液氟氢和水中的溶剂化:从头算和分子动力学的结合研究
IF 5.2 2区 化学
Journal of Molecular Liquids Pub Date : 2025-10-01 DOI: 10.1016/j.molliq.2025.128637
Esam A. Orabi , AbdelRahman A. Dahy
{"title":"Solvation of alkali metal ions in liquid hydrogen fluoride and water: A combined ab initio and molecular dynamics study","authors":"Esam A. Orabi ,&nbsp;AbdelRahman A. Dahy","doi":"10.1016/j.molliq.2025.128637","DOIUrl":"10.1016/j.molliq.2025.128637","url":null,"abstract":"<div><div>Despite its high toxicity and corrosivity, hydrogen fluoride (HF) is widely used in industrial processes such as fluorine compound synthesis, aluminum production, and gasoline refining. As the only weak hydrohalic acid, HF may exist in its molecular, undissociated form in some aqueous and biological environments. HF has similar polarity to H₂O, and both liquids exhibit hydrogen bond-driven molecular associations. However, their electrostatic potential surfaces differ: the oxygen atom in H₂O carries a more negative potential than the fluorine atom in HF, while the hydrogen atom in HF carries a more positive potential than in H₂O. Although many salts dissolve in HF, their solvation properties remain poorly understood. Here, we present the first computational investigation of alkali metal ion (Li<sup>+</sup>, Na<sup>+</sup>, K<sup>+</sup>, Rb<sup>+</sup>, Cs<sup>+</sup>) solvation in liquid HF. High-level ab initio calculations on (HF)ₙM<sup>+</sup> clusters (<em>n</em> = 1–6) show gas-phase binding affinities 30–35 % lower than for water. Our results reveal that ion–dipole and hydrogen bonding interactions can act cooperatively or anti-cooperatively depending on cluster geometry, with cooperative effects generally dominant. Molecular dynamics simulations using a non-polarizable model yield average HF coordination numbers of 5.5, 8.1, 8.9, and 9.7 for Li<sup>+</sup> to Cs<sup>+</sup>, compared to 4.2, 5.9, 7.1, 8.1, and 9.6 in water. The computed liquid–vacuum interfacial potential is +250 mV for HF and −500 mV for H₂O. The calculated solvation free energies are −91.5 to −52.6 kcal/mol in HF versus −122.4 to −67.6 kcal/mol in water. These results show that solvation is more favorable in water, consistent with higher ion–H₂O affinities and more negative interfacial potential of water.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128637"},"PeriodicalIF":5.2,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262324","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Exploring binary chemical reaction effects on unsteady MHD quadratic-radiative flow of tri-hybrid nanofluid over a shrinking-rotating Riga disk with multiple solutions 多元溶液下三杂化纳米流体在收缩旋转Riga圆盘上非定常MHD二次辐射流动的二元化学反应效应研究
IF 5.2 2区 化学
Journal of Molecular Liquids Pub Date : 2025-10-01 DOI: 10.1016/j.molliq.2025.128556
Gopinath Mandal , Dulal Pal
{"title":"Exploring binary chemical reaction effects on unsteady MHD quadratic-radiative flow of tri-hybrid nanofluid over a shrinking-rotating Riga disk with multiple solutions","authors":"Gopinath Mandal ,&nbsp;Dulal Pal","doi":"10.1016/j.molliq.2025.128556","DOIUrl":"10.1016/j.molliq.2025.128556","url":null,"abstract":"<div><div>The present work investigates the influence of a binary chemical reaction incorporating activation energy and quadratic thermal radiation on the unsteady three-dimensional flow of a <span><math><mi>M</mi><mi>o</mi><msub><mi>S</mi><mn>2</mn></msub><mo>−</mo><mi>S</mi><mi>i</mi><msub><mi>O</mi><mn>2</mn></msub><mo>−</mo><mi>G</mi><mi>O</mi></math></span>/<span><math><msub><mi>H</mi><mn>2</mn></msub><mi>O</mi></math></span> tri-hybrid nanofluid past a rotating and shrinking Riga disk under the effects of an intense magnetic field and viscous dissipation. The main objective is to examine how the inclusion of nanoparticles in the unsteady tri-hybrid nanofluid alters heat and mass transfer properties, while the rotating–shrinking Riga disk regulates the fluid flow dynamics. Through similarity transformations, the partial differential equations are reduced to ordinary differential equations and numerically solved using MATLAB’s bvp4c solver. The analysis reveals multiple solution branches, with stability assessments confirming that the upper branch is stable having a positive minimum eigenvalue, whereas the second solution produces a negative eigenvalue, showing its instability. The effects of various flow parameters on velocity, temperature, concentration, radial skin-friction coefficient, azimuthal skin-friction coefficient, Nusselt number, Sherwood number and entropy generation are examined through comprehensive numerical simulations. The results indicate that higher nanoparticle volume fractions enhance temperature and binary chemical reaction reduces concentration profiles positively. The quadratic thermal radiation parameter induces system cooling, while the unsteadiness parameter contributes to heating. A significant increase (35.09 %) in radial skin friction is observed, with a 9 % rise in the Modified Hartmann number. Quadratic radiation, nanoparticle volume fraction, and suction effects strongly influence entropy generation over the Riga disk. This research is motivated by its applications in energy-related industries and engineering, particularly in improving heat transfer in rotating machinery, such as gas turbine rotors, renewable thermal systems, and air purification technologies.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"438 ","pages":"Article 128556"},"PeriodicalIF":5.2,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242179","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Hydrophobic association behavior of anionic polyacrylamide mediated by long-tailed pyridinium-based ionic liquid 长尾吡啶基离子液体介导阴离子型聚丙烯酰胺的疏水缔合行为
IF 5.2 2区 化学
Journal of Molecular Liquids Pub Date : 2025-09-30 DOI: 10.1016/j.molliq.2025.128629
Xiangfeng Zhang
{"title":"Hydrophobic association behavior of anionic polyacrylamide mediated by long-tailed pyridinium-based ionic liquid","authors":"Xiangfeng Zhang","doi":"10.1016/j.molliq.2025.128629","DOIUrl":"10.1016/j.molliq.2025.128629","url":null,"abstract":"<div><div>Hydrophobic associative polymers (HAPs) often suffer from slow dissolution and exhibit limited performance under the high-flow, high-shear conditions typical in hydraulic fracturing. To address this challenge, thepyridinium ionic liquids with varied alkyl chain lengths (C8, C10, C12, C14) were synthesized and assembled with anionic partially hydrolyzed polyacrylamide (HPAM) to form hydrophobically associated composite fluids. Systematic rheological testing identified the optimal formulation: 40 mg/L [C<sub>12</sub>Py]Br and 2000 mg/L HPAM, which possessed maximal viscosity and superior thixotropy. This composite fluid demonstrated excellent shear-thinning and shear-recovery properties, retained ≥71 % of its viscosity after heating to 120 °C, and showed robust resistance to Na<sup>+</sup>, Ca<sup>2+</sup>, and Mg<sup>2+</sup> salts, outperforming both HPAM and conventional hydrophobic polymers. Furthermore, the composite fluid exhibited enhanced viscoelasticity and significantly reduced surface/interfacial tensions, and these advantages were further improved in the presence of NaCl. These improvements are attributed to the synergistic effect of electrostatic shielding and hydrophobic association, which yields a three-dimensional network structure. The findings present a promising strategy for designing high-performance thickening and drag-reduction agents for high-rate hydraulic fracturing in harsh downhole environments.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128629"},"PeriodicalIF":5.2,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262247","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Exploring the structural relaxation in 2-ethyl-1-hexanol by neutron spin echo: from intermolecular and supramolecular correlations to long-range density fluctuations 用中子自旋回波探索2-乙基-1-己醇的结构弛豫:从分子间和超分子相关到远程密度波动
IF 5.2 2区 化学
Journal of Molecular Liquids Pub Date : 2025-09-30 DOI: 10.1016/j.molliq.2025.128600
S. Arrese-Igor , J. Colmenero , J. Allgaier , M.D. Ruiz-Martín , B. Farago , A. Arbe
{"title":"Exploring the structural relaxation in 2-ethyl-1-hexanol by neutron spin echo: from intermolecular and supramolecular correlations to long-range density fluctuations","authors":"S. Arrese-Igor ,&nbsp;J. Colmenero ,&nbsp;J. Allgaier ,&nbsp;M.D. Ruiz-Martín ,&nbsp;B. Farago ,&nbsp;A. Arbe","doi":"10.1016/j.molliq.2025.128600","DOIUrl":"10.1016/j.molliq.2025.128600","url":null,"abstract":"<div><div>The combination of neutron spin echo experiments on protonated and deuterated samples has provided direct insight into the hydrogen (H) self (incoherent) and collective (coherent) dynamics of the monoalcohol 2-ethyl-1-hexanol (2E1H) over a wide range of scattering vector (<span><math><mi>Q</mi></math></span>) values. Thereby we have covered length scales from the intermolecular ones (at the structure factor peak <span><math><msub><mi>Q</mi><mrow><mtext>max</mtext></mrow></msub><mo>∼</mo><mn>1.4</mn></math></span> Å<span><math><msup><mspace></mspace><mrow><mo>−</mo><mn>1</mn></mrow></msup></math></span>) to long-range density fluctuations (<span><math><mi>Q</mi><mo>∼</mo><mn>0.1</mn><mo>−</mo><mn>0.3</mn></math></span> Å<span><math><msup><mspace></mspace><mrow><mo>−</mo><mn>1</mn></mrow></msup></math></span>) including also the relevant length scale for the supramolecular structures developed by H-bonding (pre-peak at <span><math><mi>Q</mi><mo>≈</mo><mn>0.5</mn></math></span> Å<span><math><msup><mspace></mspace><mrow><mo>−</mo><mn>1</mn></mrow></msup></math></span>). Away from the main structural peak, incoherent contributions to the measured echoes have been properly subtracted to isolate the coherent scattering. The structural relaxation of long-wavelength fluctuations and intermolecular correlations as well as the incoherent H-motions reveal two processes, a non-dispersive (local) one and diffusion. Their relative weight to the structural relaxation dramatically varies from low-<span><math><mi>Q</mi></math></span> (<span><math><mn>0.1</mn><mo>≲</mo><mi>Q</mi><mo>≲</mo><mn>0.4</mn></math></span> Å<span><math><msup><mspace></mspace><mrow><mo>−</mo><mn>1</mn></mrow></msup></math></span>) – where relaxation is dominated by the non-dispersive process – to <span><math><msub><mi>Q</mi><mrow><mtext>max</mtext></mrow></msub></math></span> – where it takes place mainly by diffusion –. The opposite tendency is shown by incoherent scattering. These results corroborate for 2E1H the observations recently reported in other systems with different interactions and molecular sizes, and support the assignment of the local process as that responsible for stress relaxation. Moreover, the NSE results at the pre-peak reveal a much slower relaxation than at intermolecular level. Comparison of the NSE timescales at the different characteristic lengths investigated with those obtained by relaxation techniques (dielectric spectroscopy, oscillatory shear rheology, depolarized light scattering, NMR, and calorimetry) sheds light on the origin of these processes.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"438 ","pages":"Article 128600"},"PeriodicalIF":5.2,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145264823","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
High-pressure-driven glass transitions of ionic liquids: 1-alkyl-3-methylimidazolium iodide 高压驱动离子液体的玻璃化转变:1-烷基-3-甲基咪唑碘化
IF 5.2 2区 化学
Journal of Molecular Liquids Pub Date : 2025-09-30 DOI: 10.1016/j.molliq.2025.128598
Hiroshi Abe , Shusei Maruyama , Yuto Yoshiichi , Akihisa Aimi , Hiroaki Kishimura , Kosuke Kaneko , Tomonori Hanasaki
{"title":"High-pressure-driven glass transitions of ionic liquids: 1-alkyl-3-methylimidazolium iodide","authors":"Hiroshi Abe ,&nbsp;Shusei Maruyama ,&nbsp;Yuto Yoshiichi ,&nbsp;Akihisa Aimi ,&nbsp;Hiroaki Kishimura ,&nbsp;Kosuke Kaneko ,&nbsp;Tomonori Hanasaki","doi":"10.1016/j.molliq.2025.128598","DOIUrl":"10.1016/j.molliq.2025.128598","url":null,"abstract":"<div><div>High-pressure (HP) glass transitions of ionic liquids (ILs) were examined using Raman spectroscopy and small- and wide-angle X-ray scattering. The ILs were 1-alkyl-3-methylimidazolium iodide [C<sub><em>n</em></sub>mim]I (<em>n</em> = 6 and 8). At ambient pressure, a distinct prepeak derived from nanoheterogeneity appeared in [C<sub>6</sub>mim]I and [C<sub>8</sub>mim]I. In [C<sub>6</sub>mim]I, the prepeak disappeared during the superpressurized liquid state, and a homogeneous glass was formed under HP. The nanoheterogeneity in [C<sub>8</sub>mim]I did not collapse even at the glass transition pressure (∼3 GPa). HP heterogeneous glass was induced in [C<sub>8</sub>mim]I, which had a longer alkyl chain. At around 8 GPa, the heterogeneous glass changed to the full homogeneous glass in [C<sub>8</sub>mim]I with the change in the local structure.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"438 ","pages":"Article 128598"},"PeriodicalIF":5.2,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242202","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Experimental and computational study on the dissolution behavior of α-amino-ε-caprolactam in six pure solvents at 278.15 K to 323.15 K α-氨基-ε-己内酰胺在278.15 ~ 323.15 K 6种纯溶剂中溶解行为的实验与计算研究
IF 5.2 2区 化学
Journal of Molecular Liquids Pub Date : 2025-09-30 DOI: 10.1016/j.molliq.2025.128633
Suping Ding, Bo Zheng, Qiang Ren, Peng Shi, Yanan Shi, Baoning Zong
{"title":"Experimental and computational study on the dissolution behavior of α-amino-ε-caprolactam in six pure solvents at 278.15 K to 323.15 K","authors":"Suping Ding,&nbsp;Bo Zheng,&nbsp;Qiang Ren,&nbsp;Peng Shi,&nbsp;Yanan Shi,&nbsp;Baoning Zong","doi":"10.1016/j.molliq.2025.128633","DOIUrl":"10.1016/j.molliq.2025.128633","url":null,"abstract":"<div><div>The dissolution behavior of α-amino-ε-caprolactam (ACL) in methanol, ethanol, n-propanol, ethyl acetate, acetonitrile, and water was investigated over 278.15–323.15 K at 0.1 MPa using experimental and computational methods. Experimental results show that ACL solubility increases with temperature in all solvents and is significantly higher in alcohols below 300 K, owing to stronger solute–solvent hydrogen-bonding interactions. In contrast, the unexpectedly low solubility in water is attributed to strong self-association of water molecules. Thermodynamic model correlations demonstrated that the Apelblat and Wilson models provided the best fits, whereas the COSMO-RS predictions reproduced general temperature- and solvent-dependent trends but with lower accuracy. Dissolution properties derived from the van ’t Hoff equation indicated that the dissolution processes in all solvents were endothermic and entropy-driven, with enthalpy being the main contributor. These results provide a consistent understanding of ACL dissolution across solvents and offer guidance for solvent selection and crystallization process design.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128633"},"PeriodicalIF":5.2,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262321","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Unveiling aggregation concentration in surfactants and ionic liquids using confocal Raman and hyper-Raman spectroscopies 利用共聚焦拉曼和超拉曼光谱揭示表面活性剂和离子液体中的聚集浓度
IF 5.2 2区 化学
Journal of Molecular Liquids Pub Date : 2025-09-29 DOI: 10.1016/j.molliq.2025.128622
Krishanu Bandyopadhyay , Abhineet Verma , Neeraj Singh Rawat , Surajit Maity , Hirotsugu Hiramatsu , Satyen Saha
{"title":"Unveiling aggregation concentration in surfactants and ionic liquids using confocal Raman and hyper-Raman spectroscopies","authors":"Krishanu Bandyopadhyay ,&nbsp;Abhineet Verma ,&nbsp;Neeraj Singh Rawat ,&nbsp;Surajit Maity ,&nbsp;Hirotsugu Hiramatsu ,&nbsp;Satyen Saha","doi":"10.1016/j.molliq.2025.128622","DOIUrl":"10.1016/j.molliq.2025.128622","url":null,"abstract":"<div><div>A key characteristic property of Ionic liquids (<strong>ILs</strong>) is their tendency to form nano-scale aggregates, that sets them apart from other liquid materials. While methods like conductance and surface tension measurements are commonly used to determine aggregation of surfactants, they often come with significant limitations when employed for ILs. Although the aggregation behavior of ILs has been studied for the last decade, accurately determining their critical ionic liquid aggregation concentration (<strong>CILAC</strong>, first proposed by Saha and coworkers, <em>ChemistrySelect</em>, 2019, 4, 49–58) remains a challenging task. Here in this study, a Raman signature band of networked water molecules is used to study the aggregation of IL in a 20 % ethanol in water binary mixture. This study examines how the hydrogen bonding interactions influence the aggregation of ILs such as [<strong>C</strong><sub><strong>1</strong></sub><strong>C</strong><sub><strong>n</strong></sub><strong>mim</strong>][<strong>Cl</strong>] (with <em>n</em> = 4, 6, 8, and 10) and surfactants like <strong>CTAB</strong>, <strong>SDS</strong>, and <strong>TX-100</strong>. This report introduces Raman and Hyper Raman spectroscopy as a novel method for determining aggregation concentration, where traditional techniques like the conductivity measurement method fails.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128622"},"PeriodicalIF":5.2,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262404","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Fully functionalizable triphenylamine with mono/di/tri α-aminophosphonates: synthesis, photophysical, morphological, and anticancer properties 具有单/二/三α-氨基膦酸盐的全功能化三苯胺:合成、光物理、形态和抗癌特性
IF 5.2 2区 化学
Journal of Molecular Liquids Pub Date : 2025-09-29 DOI: 10.1016/j.molliq.2025.128625
A.S. Vijai Anand , S. Perinbanathan , A.S. Gokul , E. Veerashekhar Goud , Prabodh Ranjan , Rajagopal Desikan , C.V.S. Brahmananda Rao , Akella Sivaramakrishna
{"title":"Fully functionalizable triphenylamine with mono/di/tri α-aminophosphonates: synthesis, photophysical, morphological, and anticancer properties","authors":"A.S. Vijai Anand ,&nbsp;S. Perinbanathan ,&nbsp;A.S. Gokul ,&nbsp;E. Veerashekhar Goud ,&nbsp;Prabodh Ranjan ,&nbsp;Rajagopal Desikan ,&nbsp;C.V.S. Brahmananda Rao ,&nbsp;Akella Sivaramakrishna","doi":"10.1016/j.molliq.2025.128625","DOIUrl":"10.1016/j.molliq.2025.128625","url":null,"abstract":"<div><div>Organophosphonates are biogenic and xenobiotic compounds extensively utilized in a range of technological applications associated with agricultural, chemical, and pharmaceutical industries. In this regard, three novel mono/di/tri α-aminophosphonate-functionalized triphenylamines (mono- = CPMP, di- = CPDP, and tri- = CPTP) were synthesized through the formation of C<img>P bonds. All the products were structurally characterized by spectroscopic and analytical techniques, including the single-crystal XRD analysis of CPMP. Furthermore, these newly identified probes showed remarkable photophysical properties in an array of organic solvents with high quantum yields. A unique and extremely high range of Stokes shifts (179–194 nm) was observed for these molecules. A notable aggregation behavior for CPMP, CPDP, and CPTP in the binary mixture (H<sub>2</sub>O: THF, <em>v</em>/v) was observed through atomic force microscopic and scanning electron microscopic techniques by analyzing the particle topography and size of aggregated species. The data revealed that CPMP (70 % H<sub>2</sub>O/THF), CPDP (70 % H<sub>2</sub>O/THF), and CPTP (30 % H<sub>2</sub>O/THF) exhibited significant emission levels. Additionally, the fluorophores were evaluated for MCF-7 (breast cancer cells), revealing an efficacy of IC<sub>50</sub> (37–49 μM) in inhibiting the growth of these cancer cells. The experimental validation was substantiated by the implementation of DFT calculations.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"437 ","pages":"Article 128625"},"PeriodicalIF":5.2,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262396","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A computational exploration of promising sensing of lung cancer biomarkers using a novel polyaramid nanosheet 利用新型聚酰胺纳米片对肺癌生物标志物进行有前途的传感的计算探索
IF 5.2 2区 化学
Journal of Molecular Liquids Pub Date : 2025-09-29 DOI: 10.1016/j.molliq.2025.128612
Rezvan Rahimi , Mohammad Solimannejad , Zeynab Ehsanfar
{"title":"A computational exploration of promising sensing of lung cancer biomarkers using a novel polyaramid nanosheet","authors":"Rezvan Rahimi ,&nbsp;Mohammad Solimannejad ,&nbsp;Zeynab Ehsanfar","doi":"10.1016/j.molliq.2025.128612","DOIUrl":"10.1016/j.molliq.2025.128612","url":null,"abstract":"<div><div>This study employed density functional theory (DFT) to investigate the adsorption of lung cancer biomarkers in exhaled breath on polyaramid monolayer (2DPA). Specifically, we focused on P-cresol, propanol, acetone, hexanal, nonanal, formaldehyde, and benzene. Furthermore, an examination has conducted to ascertain the most stable configurations of desired biomarkers on the 2DPA substrate. The adsorption energies for the complexes P-cresol/2DPA, propanol/2DPA, acetone/2DPA, hexanal/2DPA, nonanal/2DPA, formaldehyde/2DPA, and benzene/2DPA were calculated to be −0.90, −0.86, −0.83, −0.82, −0.74, −0.56, and − 0.51 eV, respectively. The Hirshfeld charge transfers for the biomarker molecules in their respective complexes with 2DPA P-cresol, propanol, acetone, hexanal, nonanal, formaldehyde, and benzene are 0.02, 0.08, 0.05, 0.02, 0.39, 0.04, and 0.02 electrons, respectively. In addition to examining the target lung cancer biomarkers, the study also investigated the adsorption behavior of four common interfering molecules found in exhaled human breath: nitrogen (N₂), oxygen (O₂), carbon dioxide (CO₂), and water (H₂O). This comparative analysis provided valuable insights into the selectivity of the polyaramid monolayer (2DPA) as a sensing platform and highlighted potential interferences that may arise during its use. The 2DPA used in this study exhibited unique electronic properties and ϕ-type sensor characteristics on its surface. These features allow for the detection of specific lung cancer biomarkers, including P-cresol, hexanal, and nonanal, which were the primary focus of this investigation. Furthermore, the 2DPA monolayer demonstrates suitable adsorption energy, significant changes in electronic attributes, and appropriate recovery time when exposed to P-cresol, propanol, acetone, and hexanal biomarkers. Accordingly, this sensor may be regarded as a device for the expeditious recognition of lung cancer by analyzing exhaled breath, thereby facilitating early treatment and improving patient outcomes.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"438 ","pages":"Article 128612"},"PeriodicalIF":5.2,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242245","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Effect of polycarboxylate superplasticizer on flotation separation of limonite and calcite 聚羧酸型高效减水剂对褐铁矿和方解石浮选分离的影响
IF 5.2 2区 化学
Journal of Molecular Liquids Pub Date : 2025-09-29 DOI: 10.1016/j.molliq.2025.128621
Jianwei Yu , Jin Yao , Xiufeng Gong , Xueming Yin , Wanzhong Yin , Yaowen Cao
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